N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 634706
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(CN(C(=O)C2Cc3c(OC2)cccc3)C)c([nH]nc1C)C
• Canonical SMILES: CN(C(=O)C1COc2c(C1)cccc2)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H21N3O2/c1-11-15(12(2)19-18-11)9-20(3)17(21)14-8-13-6-4-5-7-16(13)22-10-14/h4-7,14H,8-10H2,1-3H3,(H,18,19)
• InChIKey: VUNAZOXFJMKSPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylchromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.042766
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6758633
• LogD (pH = 7.4): 1.6786462
• Log P: 1.6786819
• 摩尔折射率: 86.1745 cm^3
• 极化性: 32.456104 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.12
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3